CID 158675975

C190H166B3N16O3P2SSi — CID 158675975

IUPAC—
SMILESCS1(C)C(c2ccc(-c3ccccn3)nc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(-c2ccccn2)nc1.C[B]P.Cc1c(C)c(-c2ccccc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccccc2)c(C)c1C)c1c(C)c(C)c(-c2ccccc2)c(C)c1C.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1ccccc1[Si](c1ccccc1)(c1ccccc1)c1ccccc1C.[2H]P[B].c1ccc(-c2ccc(-c3nnc(-c4cccc(-c5nnc(-c6ccc(-c7ccccn7)nc6)o5)c4)o3)cn2)nc1
InChIInChI=1S/C48H51B.C38H30N4S.C30H18N8O2.C26H20N2.C26H24Si.C21H16N2O.CH5BP.BH2P/c1-28-34(7)46(35(8)29(2)43(28)40-22-16-13-17-23-40)49(47-36(9)30(3)44(31(4)37(47)10)41-24-18-14-19-25-41)48-38(11)32(5)45(33(6)39(48)12)42-26-20-15-21-27-42;1-43(2)37(29-19-21-33(41-25-29)31-17-9-11-23-39-31)35(27-13-5-3-6-14-27)36(28-15-7-4-8-16-28)38(43)30-20-22-34(42-26-30)32-18-10-12-24-40-32;1-3-14-31-23(8-1)25-12-10-21(17-33-25)29-37-35-27(39-29)19-6-5-7-20(16-19)28-36-38-30(40-28)22-11-13-26(34-18-22)24-9-2-4-15-32-24;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-21-13-9-11-19-25(21)27(23-15-5-3-6-16-23,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2;1-15-7-9-18(10-8-15)20-22-23-21(24-20)19-13-11-17(12-14-19)16-5-3-2-4-6-16;1-2-3;1-2/h13-27H,1-12H3;3-26H,1-2H3;1-18H;3-16H,1-2H3;3-20H,1-2H3;2-14H,1H3;3H2,1H3;2H2/i;;;;;;;2D
InChIKeyTYIDCSXQIYDBLW-KJBICTJFSA-N
MW2877.07 g/mol
LogP42.32
Rot. Bonds27

About CID 158675975

CID 158675975 (PubChem CID 158675975) has the molecular formula C190H166B3N16O3P2SSi and a molecular weight of 2877.07 g/mol.

Molecular Properties

Compound NameCID 158675975
PubChem CID158675975
Molecular FormulaC190H166B3N16O3P2SSi
Molecular Weight2877.07 g/mol
Exact Mass2875.26
IUPAC Name—
SMILESCS1(C)C(c2ccc(-c3ccccn3)nc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(-c2ccccn2)nc1.C[B]P.Cc1c(C)c(-c2ccccc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccccc2)c(C)c1C)c1c(C)c(C)c(-c2ccccc2)c(C)c1C.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1ccccc1[Si](c1ccccc1)(c1ccccc1)c1ccccc1C.[2H]P[B].c1ccc(-c2ccc(-c3nnc(-c4cccc(-c5nnc(-c6ccc(-c7ccccn7)nc6)o5)c4)o3)cn2)nc1
InChIInChI=1S/C48H51B.C38H30N4S.C30H18N8O2.C26H20N2.C26H24Si.C21H16N2O.CH5BP.BH2P/c1-28-34(7)46(35(8)29(2)43(28)40-22-16-13-17-23-40)49(47-36(9)30(3)44(31(4)37(47)10)41-24-18-14-19-25-41)48-38(11)32(5)45(33(6)39(48)12)42-26-20-15-21-27-42;1-43(2)37(29-19-21-33(41-25-29)31-17-9-11-23-39-31)35(27-13-5-3-6-14-27)36(28-15-7-4-8-16-28)38(43)30-20-22-34(42-26-30)32-18-10-12-24-40-32;1-3-14-31-23(8-1)25-12-10-21(17-33-25)29-37-35-27(39-29)19-6-5-7-20(16-19)28-36-38-30(40-28)22-11-13-26(34-18-22)24-9-2-4-15-32-24;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-21-13-9-11-19-25(21)27(23-15-5-3-6-16-23,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2;1-15-7-9-18(10-8-15)20-22-23-21(24-20)19-13-11-17(12-14-19)16-5-3-2-4-6-16;1-2-3;1-2/h13-27H,1-12H3;3-26H,1-2H3;1-18H;3-16H,1-2H3;3-20H,1-2H3;2-14H,1H3;3H2,1H3;2H2/i;;;;;;;2D
InChIKeyTYIDCSXQIYDBLW-KJBICTJFSA-N
XLogP42.32
TPSA245.66 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002877.07
LogP ≤ 542.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158675975?
The IUPAC name of CID 158675975 (CID 158675975) is not available.
What is the SMILES notation for CID 158675975?
The canonical SMILES for CID 158675975 is CS1(C)C(c2ccc(-c3ccccn3)nc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(-c2ccccn2)nc1.C[B]P.Cc1c(C)c(-c2ccccc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccccc2)c(C)c1C)c1c(C)c(C)c(-c2ccccc2)c(C)c1C.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.Cc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1.Cc1ccccc1[Si](c1ccccc1)(c1ccccc1)c1ccccc1C.[2H]P[B].c1ccc(-c2ccc(-c3nnc(-c4cccc(-c5nnc(-c6ccc(-c7ccccn7)nc6)o5)c4)o3)cn2)nc1.
What is the InChIKey of CID 158675975?
The InChIKey is TYIDCSXQIYDBLW-KJBICTJFSA-N. The full InChI is InChI=1S/C48H51B.C38H30N4S.C30H18N8O2.C26H20N2.C26H24Si.C21H16N2O.CH5BP.BH2P/c1-28-34(7)46(35(8)29(2)43(28)40-22-16-13-17-23-40)49(47-36(9)30(3)44(31(4)37(47)10)41-24-18-14-19-25-41)48-38(11)32(5)45(33(6)39(48)12)42-26-20-15-21-27-42;1-43(2)37(29-19-21-33(41-25-29)31-17-9-11-23-39-31)35(27-13-5-3-6-14-27)36(28-15-7-4-8-16-28)38(43)30-20-22-34(42-26-30)32-18-10-12-24-40-32;1-3-14-31-23(8-1)25-12-10-21(17-33-25)29-37-35-27(39-29)19-6-5-7-20(16-19)28-36-38-30(40-28)22-11-13-26(34-18-22)24-9-2-4-15-32-24;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-21-13-9-11-19-25(21)27(23-15-5-3-6-16-23,24-17-7-4-8-18-24)26-20-12-10-14-22(26)2;1-15-7-9-18(10-8-15)20-22-23-21(24-20)19-13-11-17(12-14-19)16-5-3-2-4-6-16;1-2-3;1-2/h13-27H,1-12H3;3-26H,1-2H3;1-18H;3-16H,1-2H3;3-20H,1-2H3;2-14H,1H3;3H2,1H3;2H2/i;;;;;;;2D.
What are the key properties of CID 158675975?
CID 158675975 has a molecular weight of 2877.07 g/mol, XLogP of 42.32, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158675975 is sourced from PubChem (CID 158675975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).